Merge branch 'develop' into scientific

source/module_hamilt_lcao/module_deepks/LCAO_deepks_pdm.cpp

@@ -805,9 +805,9 @@ void LCAO_Deepks::cal_gdmx_k(const std::vector<std::vector<std::complex<double>>
                     key_tuple key_2(ibt2,dR2.x,dR2.y,dR2.z);
 					for (int iw1l = 0; iw1l < row_indexes.size(); ++iw1l)
                     {
-                        std::vector<double> nlm1 = this->nlm_save_k[iat][key_1][row_indexes[iw1l]][0];
                         for (int iw2l = 0; iw2l < col_indexes.size(); ++iw2l)
                         {
+                            std::vector<double> nlm1 = this->nlm_save_k[iat][key_1][row_indexes[iw1l]][0];
                             std::vector<std::vector<double>> nlm2 = this->nlm_save_k[iat][key_2][col_indexes[iw2l]];
 
                             assert(nlm1.size()==nlm2[0].size());

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT

@@ -26,7 +26,8 @@ mixing_type		broyden
 mixing_beta		0.4
 
 #Parameters (6.File)
-deepks_out_labels          0 
+deepks_out_labels          1 
 deepks_scf		1
 deepks_model		model_lda_pbe_18.ptg
 cal_force			1
+cal_stress                      1

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/get_dm_eig.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('dm_eig.npy')
+b=numpy.load('e_tot.npy')
+c=numpy.load('e_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(b)+numpy.sum(c))

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/get_grad_vepsl.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('grad_vepsl.npy')
+b=numpy.load('s_tot.npy')
+c=numpy.load('s_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(numpy.absolute(b))+numpy.sum(numpy.absolute(c)))

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/get_grad_vx.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('grad_vx.npy')
+b=numpy.load('f_tot.npy')
+c=numpy.load('f_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(numpy.absolute(b))+numpy.sum(numpy.absolute(c)))

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/result.ref

@@ -1,4 +1,7 @@
-etotref -466.0342708510963
-etotperatomref -155.3447569504
-totalforceref 3.194930
-totaltimeref 2.7808
+etotref -466.0342709734276241
+etotperatomref -155.3447569911
+totalforceref 3.194893
+totalstressref 1.190505
+totaldes 2.319513
+deepks_e_dm -57.521935318566165
+totaltimeref 5.79

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT

@@ -14,8 +14,8 @@ mixing_type broyden
 mixing_beta 0.400000
 smearing_method gaussian
 smearing_sigma 0.020000
-cal_force 0
-cal_stress 0
+cal_force 1
+cal_stress 1
 deepks_scf 1
 deepks_out_labels 1
 deepks_bandgap 1

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/get_dm_eig.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('dm_eig.npy')
+b=numpy.load('e_tot.npy')
+c=numpy.load('e_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(b)+numpy.sum(c))

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/get_grad_vepsl.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('grad_vepsl.npy')
+b=numpy.load('s_tot.npy')
+c=numpy.load('s_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(numpy.absolute(b))+numpy.sum(numpy.absolute(c)))

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/get_grad_vx.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('grad_vx.npy')
+b=numpy.load('f_tot.npy')
+c=numpy.load('f_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(numpy.absolute(b))+numpy.sum(numpy.absolute(c)))

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/result.ref

@@ -1,6 +1,9 @@
-etotref -1958.360872122988
-etotperatomref -326.3934786872
-totaldes 13.256026
-odelta 0.02699443518667366
-oprec 26.18202941954233
-totaltimeref 29.947
+etotref -1958.3608711386159484
+etotperatomref -326.3934785231
+totalforceref 33.057695
+totalstressref 279.260109
+totaldes 13.256025
+deepks_e_dm -224.21161147759534
+odelta 0.026994440153412902
+oprec 26.182031170349624
+totaltimeref 23.36